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Chemical ID: 4354614
Chemical ID:
4354614
Name [?]:
2-[[2,5-dimethyl-1-(4-tert-butylphenyl)-pyrrol-3-yl]methylene]indane-1,3-dione
SMILES [?]:
Cc1cc(c(n1c2ccc(cc2)C(C)(C)C)C)C=C3C(=O)c4ccccc4C3=O
InChi [?]:
InChI=1/C26H25NO2/c1-16-14-18(15-23-24(28)21-8-6-7-9-22(21)25(23)29)17(2)27(16)20-12-10-19(11-13-20)26(3,4)5/h6-15H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,14,15,16,24,25,23,26,9,11,8,12,3,18,2,5,4,10,7,22,27,19,20,28,13,6,21,29/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(24,25)(28,29)/rA:29nCCCCCNCCCCCCCCCCCCCCOCCCCCCCO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s13;s13;s5;s4;d18;s19;d20;s20;s22;d23;s24;d25;d22s26;s19s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25NO2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4033 |
Area: | 612.578 |
Solvation: | -2.91113 |
Coulombic: | -23.8008 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.482 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.17 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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